Luliconazole

C₁₄H₉Cl₂N₃S₂ — CID 3003141

About Luliconazole

Luliconazole (PubChem CID 3003141) has the molecular formula C₁₄H₉Cl₂N₃S₂ and a molecular weight of 354.29 g/mol. Its IUPAC name is (2E)-2-[(4R)-4-(2,4-dichlorophenyl)-1,3-dithiolan-2-ylidene]-2-imidazol-1-ylacetonitrile.

Molecular Properties

• Compound Name: Luliconazole
• PubChem CID: 3003141
• Molecular Formula: C₁₄H₉Cl₂N₃S₂
• Molecular Weight: 354.29 g/mol
• Exact Mass: 352.96
• IUPAC Name: (2E)-2-[(4R)-4-(2,4-dichlorophenyl)-1,3-dithiolan-2-ylidene]-2-imidazol-1-ylacetonitrile
• SMILES: N#C/C(=C1/SC[C@@H](c2ccc(Cl)cc2Cl)S1)n1ccnc1
• InChI: InChI=1S/C14H9Cl2N3S2/c15-9-1-2-10(11(16)5-9)13-7-20-14(21-13)12(6-17)19-4-3-18-8-19/h1-5,8,13H,7H2/b14-12+/t13-/m0/s1
• InChIKey: YTAOBBFIOAEMLL-REQDGWNSSA-N
• XLogP: 5.06
• TPSA: 41.61 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	354.29
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Luliconazole?

The IUPAC name of Luliconazole (CID 3003141) is (2E)-2-[(4R)-4-(2,4-dichlorophenyl)-1,3-dithiolan-2-ylidene]-2-imidazol-1-ylacetonitrile.

What is the SMILES notation for Luliconazole?

The canonical SMILES for Luliconazole is N#C/C(=C1/SC[C@@H](c2ccc(Cl)cc2Cl)S1)n1ccnc1.

What is the InChIKey of Luliconazole?

The InChIKey is YTAOBBFIOAEMLL-REQDGWNSSA-N. The full InChI is InChI=1S/C14H9Cl2N3S2/c15-9-1-2-10(11(16)5-9)13-7-20-14(21-13)12(6-17)19-4-3-18-8-19/h1-5,8,13H,7H2/b14-12+/t13-/m0/s1.

What are the key properties of Luliconazole?

Luliconazole has a molecular weight of 354.29 g/mol, XLogP of 5.06, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Luliconazole is sourced from PubChem (CID 3003141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 3003141 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 4813 — approved-drug record (CC BY-SA 4.0)

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